5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole

C21H21IrN9-2 — CID 58479909

About 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole

5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole (PubChem CID 58479909) has the molecular formula C21H21IrN9-2 and a molecular weight of 591.68 g/mol. Its IUPAC name is 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole.

Molecular Properties

• Compound Name: 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole
• PubChem CID: 58479909
• Molecular Formula: C21H21IrN9-2
• Molecular Weight: 591.68 g/mol
• Exact Mass: 592.16
• IUPAC Name: 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole
• SMILES: Cc1nc(-n2ncnc2C2[C-]=NC=N2)n(C)c1C.Cn1ccnc1-c1[c-]cccc1.[Ir]
• InChI: InChI=1S/C11H12N7.C10H9N2.Ir/c1-7-8(2)17(3)11(16-7)18-10(14-6-15-18)9-4-12-5-13-9;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h5-6,9H,1-3H3;2-5,7-8H,1H3;/q2*-1
• InChIKey: HZDZVFPWSUGOJC-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 91.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole?

The IUPAC name of 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole (CID 58479909) is 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole.

What is the SMILES notation for 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole?

The canonical SMILES for 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole is Cc1nc(-n2ncnc2C2[C-]=NC=N2)n(C)c1C.Cn1ccnc1-c1[c-]cccc1.[Ir].

What is the InChIKey of 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole?

The InChIKey is HZDZVFPWSUGOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N7.C10H9N2.Ir/c1-7-8(2)17(3)11(16-7)18-10(14-6-15-18)9-4-12-5-13-9;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h5-6,9H,1-3H3;2-5,7-8H,1H3;/q2*-1;.

What are the key properties of 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole?

5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole has a molecular weight of 591.68 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,5-dihydroimidazol-5-id-4-yl)-1-(1,4,5-trimethylimidazol-2-yl)-1,2,4-triazole;iridium;1-methyl-2-phenylimidazole is sourced from PubChem (CID 58479909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).